Contains all the necessary tools for an algorithm with singles, doubles and triples amplitudes. It calculates the energy from the amplitudes $T_{a}^{i}$ , $T_{ab}^{ij}$ $T_{abc}^{ijk}$ and the Coulomb integrals $V_{ij}^{ab}$ . For calculating the amplitudes it calls the iteration routine of the actual algorithm. More...

#include <ClusterSinglesDoublesTriplesQuadruplesAlgorithm.hpp>

Inheritance diagram for sisi4s::ClusterSinglesDoublesTriplesQuadruplesAlgorithm:

Collaboration diagram for sisi4s::ClusterSinglesDoublesTriplesQuadruplesAlgorithm:

Public Member Functions
	ClusterSinglesDoublesTriplesQuadruplesAlgorithm (std::vector< Argument > const &argumentList)

virtual	~ClusterSinglesDoublesTriplesQuadruplesAlgorithm ()

virtual void	run ()
	Calculates the energy of a ClusterSinglesDoubles algorithm.

virtual std::string	getAbbreviation ()=0
	Returns the abbreviation of the concrete algorithm, e.g. "Ccd", "Dcd".

Public Member Functions inherited from sisi4s::ClusterSinglesDoublesAlgorithm
	ClusterSinglesDoublesAlgorithm (std::vector< Argument > const &argumentList)

virtual	~ClusterSinglesDoublesAlgorithm ()

virtual void	run ()
	Calculates the energy of a ClusterSinglesDoubles algorithm.

virtual std::string	getAbbreviation ()=0
	Returns the abbreviation of the concrete algorithm, e.g. "Ccd", "Dcd".

Public Member Functions inherited from sisi4s::Algorithm
	Algorithm (std::vector< Argument > const &argumentList)

virtual	~Algorithm ()

virtual std::string	getName ()=0

virtual void	run ()=0

virtual void	dryRun ()
	The dryRun estimates resource consumption, especially memory and processor time.

bool	isArgumentGiven (std::string const &argumentName)

std::string	getTextArgument (std::string const &argumentName)

std::string	getTextArgument (std::string const &argumentName, std::string const &defaultValue)

bool	getBooleanArgument (std::string const &name)

bool	getBooleanArgument (std::string const &name, bool const &defaultValue)

int64_t	getIntegerArgument (std::string const &argumentName)

int64_t	getIntegerArgument (std::string const &argumentName, int64_t const defaultValue)

real	getRealArgument (std::string const &argumentName)

real	getRealArgument (std::string const &argumentName, real const defaultValue)

template<typename F = real, typename T = Tensor<F>>
T *	getTensorArgument (std::string const &argumentName)

template<typename F = real, typename C = std::vector<F>>
C *	getContainerArgument (std::string const &argumentName)

template<typename F = real, typename C = std::vector<F>>
void	allocateContainerArgument (std::string const &argumentName, C *container)

std::vector< std::string >	getGivenArgumentNames () const

void	checkArgumentsOrDie (const std::vector< std::string > args) const

template<typename F = real, typename T = Tensor<F>>
void	allocatedTensorArgument (std::string const &argumentName, T *tensor)
	Specifies the location of an output tensor data.

void	setRealArgument (std::string const &argumentName, real const value)

void	setIntegerArgument (std::string const &argumentName, int const value)

real	getRealArgumentFromInteger (IntegerData *data)

real	getRealArgumentFromTensor (TensorData< real > *data)

template<typename F = real, typename T = Tensor<F>>
T *	getTensorArgumentFromReal (RealData *realData)
	Converts the given real data into a scalar tensor.

Data *	getArgumentData (std::string const &argumentName)

Static Public Attributes
static int constexpr	DEFAULT_MAX_ITERATIONS = 16
	Defines the default number of iterations (16).

static double constexpr	DEFAULT_LEVEL_SHIFT = 0.0

Static Public Attributes inherited from sisi4s::ClusterSinglesDoublesAlgorithm
static int constexpr	DEFAULT_MAX_ITERATIONS = 16
	Defines the default number of iterations (16).

static double constexpr	DEFAULT_ENERGY_CONVERGENCE = 1E-6

static double constexpr	DEFAULT_AMPLITUDES_CONVERGENCE = 1E-5

static double constexpr	DEFAULT_LEVEL_SHIFT = 0.0

Protected Member Functions
template<typename F >
F	run ()
	Calculates the energy of a ClusterSinglesDoubles algorithm.

Protected Member Functions inherited from sisi4s::ClusterSinglesDoublesAlgorithm
template<typename F >
F	run ()

virtual std::shared_ptr< FockVector< double > >	getResiduum (const int iteration, const std::shared_ptr< const FockVector< double > > &amplitudes)=0
	Computes and returns the residuum of the given amplitudes.

virtual std::shared_ptr< FockVector< complex > >	getResiduum (const int iteration, const std::shared_ptr< const FockVector< complex > > &amplitudes)=0
	Computes and returns the residuum of the given amplitudes.

template<typename F >
F	getEnergy (const std::shared_ptr< const FockVector< F > > &amplitdues)
	Computes and returns the energy of the given amplitudes.

template<typename F >
void	estimateAmplitudesFromResiduum (const std::shared_ptr< FockVector< F > > &residuum, const std::shared_ptr< const FockVector< F > > &amplitudes)
	Calculates an improved estimate of the amplitudes provided the given the residuum. $T_{ij\ldots}^{ab\ldots} = \frac{R_{ij\ldots}^{a\ldots}} {-\Delta_{ij\ldots}^{ab\ldots}}$ with $\Delta_{ij\ldots}^{ab\ldots} = \varepsilon_i+\ldots-\varepsilon_a-\ldots$ .

template<typename F >
void	calculateExcitationEnergies (Tensor< F > &D, const std::string &indices)
	Calculates eps_a+eps_b+...-eps_i-eps_j-... into D^ab..._ij...

template<typename F >
void	dryAmplitudesFromResiduum (sisi4s::DryTensor< F > &R)
	Dry run for amplitudesFromResiduum.

template<typename F >
std::shared_ptr< FockVector< F > >	createAmplitudes (std::vector< std::string > amplitudeNames, std::vector< std::vector< TensorIndex > > amplitudeLens, std::vector< std::string > amplitudeIndices)

template<typename F >
void	storeAmplitudes (const std::shared_ptr< const FockVector< F > > &amplitudes, std::vector< std::string > names)

Tensor< double > *	sliceCoupledCoulombIntegrals (const std::shared_ptr< const FockVector< double > > &amplitudes, int a, int b, int integralsSliceSize)
	Calculates and returns one slice Xxycd of the Coulomb integrals $V_{cd}^{ab}$ coupled to the singles amplitudes. The indices x and y are restricted to the range {No+a, ..., No+a+No-1} and {No+b, ..., No+b+No-1}, respectively. The caller is responsible for deleting the dynamically allocated result tensor.

Tensor< complex > *	sliceCoupledCoulombIntegrals (const std::shared_ptr< const FockVector< complex > > &amplitudes, int a, int b, int integralsSliceSize)

Tensor< double > *	sliceAmplitudesFromCoupledCoulombFactors (const std::shared_ptr< const FockVector< double > > &amplitudes, int a, int b, int factorsSliceSize)
	Calculates and returns one slice Fabij of the residuum from the dressed Coulomb factors. The slice is computed from Rx and Ry and are restricted to the range {a, ..., factorsSliceSize+a-1} and {b, ..., factorsSliceSize+b-1}, respectively. The caller is responsible for deleting the dynamically allocated result tensor.

Tensor< complex > *	sliceAmplitudesFromCoupledCoulombFactors (const std::shared_ptr< const FockVector< complex > > &amplitudes, int a, int b, int factorsSliceSize)

template<typename F >
void	sliceIntoResiduum (Tensor< F > &Rxyij, int a0, int b0, Tensor< F > &Rabij)
	Adds the given slice of the residuum tensor Rxyij to the entire residuum tensor Rabij at the respective index range.

std::string	getCapitalizedAbbreviation ()
	The abbreviation of the algorithm in capital letters.

std::string	getDataName (const std::string &type, const std::string &data)

Additional Inherited Members
Public Attributes inherited from sisi4s::Algorithm
std::string	note

bool	fallible = false

std::map< std::string, std::string >	arguments

Detailed Description

Contains all the necessary tools for an algorithm with singles, doubles and triples amplitudes. It calculates the energy from the amplitudes $T_{a}^{i}$ , $T_{ab}^{ij}$ $T_{abc}^{ijk}$ and the Coulomb integrals $V_{ij}^{ab}$ . For calculating the amplitudes it calls the iteration routine of the actual algorithm.

Constructor & Destructor Documentation

◆ ClusterSinglesDoublesTriplesQuadruplesAlgorithm()

ClusterSinglesDoublesTriplesQuadruplesAlgorithm::ClusterSinglesDoublesTriplesQuadruplesAlgorithm ( std::vector< Argument > const & argumentList )

◆ ~ClusterSinglesDoublesTriplesQuadruplesAlgorithm()

ClusterSinglesDoublesTriplesQuadruplesAlgorithm::~ClusterSinglesDoublesTriplesQuadruplesAlgorithm ( )

virtual

Member Function Documentation

◆ getAbbreviation()

virtual std::string sisi4s::ClusterSinglesDoublesTriplesQuadruplesAlgorithm::getAbbreviation ( )

pure virtual

Returns the abbreviation of the concrete algorithm, e.g. "Ccd", "Dcd".

Implements sisi4s::ClusterSinglesDoublesAlgorithm.

Implemented in sisi4s::UccsdtqAmplitudesFromCoulombIntegrals.

◆ run() [1/2]

void ClusterSinglesDoublesTriplesQuadruplesAlgorithm::run ( )

virtual

Calculates the energy of a ClusterSinglesDoubles algorithm.

Reimplemented from sisi4s::ClusterSinglesDoublesAlgorithm.

Reimplemented in sisi4s::UccsdtqAmplitudesFromCoulombIntegrals.

Here is the call graph for this function:

Here is the caller graph for this function:

◆ run() [2/2]

template<typename F >

F ClusterSinglesDoublesTriplesQuadruplesAlgorithm::run

protectedvirtual

Calculates the energy of a ClusterSinglesDoubles algorithm.

Reimplemented from sisi4s::ClusterSinglesDoublesAlgorithm.

Reimplemented in sisi4s::UccsdtqAmplitudesFromCoulombIntegrals.

Here is the call graph for this function:

Member Data Documentation

◆ DEFAULT_LEVEL_SHIFT

double constexpr sisi4s::ClusterSinglesDoublesTriplesQuadruplesAlgorithm::DEFAULT_LEVEL_SHIFT = 0.0

staticconstexpr

◆ DEFAULT_MAX_ITERATIONS

int constexpr sisi4s::ClusterSinglesDoublesTriplesQuadruplesAlgorithm::DEFAULT_MAX_ITERATIONS = 16

staticconstexpr

Defines the default number of iterations (16).

The documentation for this class was generated from the following files:

Public Member Functions

Static Public Attributes

Protected Member Functions

Additional Inherited Members